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Jun 20, 2024 · Description: NELM sets the maximum number of electronic SC (self-consistency) steps. Normally, there is no need to change the default value: if the self- ...
Nov 27, 2023 · Description: NELMDL specifies the number of non-self-consistent steps at the beginning. If the orbitals are initialized using a random number generator (the ...
May 23, 2024 · IBRION=1: ionic relaxation (RMM-DIIS). For IBRION=1, a quasi-Newton (variable metric) algorithm is used to relax the ions into their instantaneous groundstate.
Oct 19, 2023 · The various algorithms for electronic minimization VASP offers, can be roughly divided into two categories: Iterative matrix diagonalisation + density mixing, ...
8 days ago · Description: Determines if the stress tensor is calculated and which ionic degrees of freedom are varied. For ISIF ≥ {\displaystyle \geq } \geq ...
Missing: Nelmin | Show results with:Nelmin
Jun 11, 2024 · must be present in the INCAR file, supplying different smearing parameters. IBRION has to be set to -1 and NSW to the number of supplied pairs ismeari/sigmai.
Missing: Nelmin | Show results with:Nelmin
Apr 17, 2024 · • NELMIN = 2. • EDIFF = 1E-4. • EDIFFG = EDIFF x10. • ISMEAR = 1. • ISPIN ... A simple case of fcc Ni, refer to the VASP wiki example. Ni fcc. 3.53. 0.5 0.5 ...
Jun 10, 2024 · pymatgen.io.vasp package . This package implements modules for input and output to and from VASP. It imports the key classes form both vasp_input and ...
Feb 2, 2024 · You can learn VASP through manuals such as VASP-wiki, VASP pdf manual, and YouTube tutorials. ... NELMIN = 6. ICHARG = 2. LCHARG = .FALSE. LWAVE = .FALSE ...
Mar 14, 2024 · Determines the specific algorithm for how the ions (nuclei) are updated and moved. IBRION=0: time-dependent molecular dynamics, IBRION=1: quasi-Newton (RMM-DIIS) ...